REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2dcy_1_E DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWQNWT DGGGIVNAVN GSGGNYSVNW SNTGNFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYY VVDSWGTYRP TGTYKGTVKS DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DRTTFTQYWS VRQSKRPTGS NATITFSNHV DATA SEQUENCE NAWKSHGMNL GSNWAYQVMA TEGYQSSGSS NVTVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.842 177.584 0.430 0.000 1.274 1 A CA 0.000 52.274 52.037 0.395 0.000 0.836 1 A CB 0.000 19.230 19.000 0.383 0.000 0.831 2 S N 1.735 117.624 115.700 0.316 0.000 2.533 2 S HA 0.478 4.957 4.470 0.015 0.000 0.282 2 S C 0.894 175.621 174.600 0.211 0.000 1.304 2 S CA 0.508 58.843 58.200 0.225 0.000 1.063 2 S CB 0.380 63.669 63.200 0.148 0.000 0.881 2 S HN 1.219 nan 8.310 nan 0.000 0.493 3 T N -0.327 114.199 114.554 -0.047 0.000 2.868 3 T HA 0.391 4.750 4.350 0.015 0.000 0.292 3 T C 0.109 174.690 174.700 -0.198 0.000 1.028 3 T CA -0.563 61.253 62.100 -0.474 0.000 1.059 3 T CB 0.784 69.363 68.868 -0.482 0.000 0.991 3 T HN 0.663 nan 8.240 nan 0.000 0.531 4 D N -1.688 118.595 120.400 -0.194 0.000 2.538 4 D HA 0.127 4.776 4.640 0.015 0.000 0.241 4 D C -0.651 175.716 176.300 0.112 0.000 1.297 4 D CA -0.400 53.611 54.000 0.018 0.000 0.804 4 D CB -0.299 40.567 40.800 0.111 0.000 1.122 4 D HN 0.563 nan 8.370 nan 0.000 0.519 5 Y N 0.754 121.010 120.300 -0.073 0.000 2.442 5 Y HA 0.460 5.020 4.550 0.018 0.000 0.344 5 Y C -1.763 174.169 175.900 0.054 0.000 0.976 5 Y CA -1.443 56.657 58.100 0.001 0.000 1.040 5 Y CB 1.826 40.289 38.460 0.006 0.000 1.228 5 Y HN 0.128 nan 8.280 nan 0.000 0.451 6 W N 8.727 129.612 121.300 -0.692 0.000 2.411 6 W HA 0.435 5.112 4.660 0.029 0.000 0.317 6 W C -1.577 174.530 176.519 -0.686 0.000 1.030 6 W CA -0.889 56.153 57.345 -0.506 0.000 1.239 6 W CB 1.710 30.960 29.460 -0.350 0.000 1.304 6 W HN 0.634 nan 8.180 nan 0.000 0.437 7 Q N 5.499 124.826 119.800 -0.788 0.000 2.278 7 Q HA 0.255 4.604 4.340 0.015 0.000 0.257 7 Q C -1.536 173.797 176.000 -1.112 0.000 0.928 7 Q CA 0.049 55.390 55.803 -0.771 0.000 0.932 7 Q CB 1.057 29.533 28.738 -0.438 0.000 1.221 7 Q HN 0.600 nan 8.270 nan 0.000 0.434 8 N N 4.400 122.610 118.700 -0.816 0.000 2.747 8 N HA 0.297 5.047 4.740 0.015 0.000 0.262 8 N C -2.276 173.124 175.510 -0.183 0.000 1.261 8 N CA -0.366 52.284 53.050 -0.666 0.000 0.809 8 N CB 0.493 38.435 38.487 -0.907 0.000 1.450 8 N HN 0.636 nan 8.380 nan 0.000 0.560 9 W N 3.535 124.699 121.300 -0.228 0.000 3.022 9 W HA 0.545 5.213 4.660 0.013 0.000 0.335 9 W C -1.403 175.113 176.519 -0.006 0.000 1.133 9 W CA -0.345 56.938 57.345 -0.104 0.000 1.219 9 W CB 1.831 31.243 29.460 -0.081 0.000 1.409 9 W HN 0.155 nan 8.180 nan 0.000 0.507 10 T N 3.154 117.140 114.554 -0.946 0.000 2.909 10 T HA 0.189 4.548 4.350 0.015 0.000 0.299 10 T C 0.250 174.115 174.700 -1.393 0.000 1.073 10 T CA -0.215 61.278 62.100 -1.012 0.000 0.999 10 T CB 1.225 69.843 68.868 -0.416 0.000 1.098 10 T HN 0.544 nan 8.240 nan 0.000 0.477 11 D N 1.419 121.163 120.400 -1.092 0.000 2.363 11 D HA 0.219 4.868 4.640 0.015 0.000 0.226 11 D C 1.539 177.693 176.300 -0.242 0.000 1.020 11 D CA 0.930 54.616 54.000 -0.523 0.000 0.892 11 D CB -0.440 40.263 40.800 -0.162 0.000 0.900 11 D HN 1.120 nan 8.370 nan 0.000 0.531 12 G N -0.927 107.719 108.800 -0.258 0.000 2.195 12 G HA2 -0.175 3.794 3.960 0.015 0.000 0.246 12 G HA3 -0.175 3.794 3.960 0.015 0.000 0.246 12 G C 0.654 175.503 174.900 -0.085 0.000 0.984 12 G CA -0.023 44.992 45.100 -0.141 0.000 0.633 12 G HN 0.805 nan 8.290 nan 0.000 0.525 13 G N 0.233 108.993 108.800 -0.067 0.000 2.378 13 G HA2 0.651 4.620 3.960 0.015 0.000 0.255 13 G HA3 0.651 4.620 3.960 0.015 0.000 0.255 13 G C 1.246 176.129 174.900 -0.028 0.000 1.270 13 G CA 1.446 46.529 45.100 -0.029 0.000 0.876 13 G HN 1.877 nan 8.290 nan 0.000 0.521 14 G N 1.134 109.920 108.800 -0.023 0.000 2.601 14 G HA2 -0.224 3.745 3.960 0.015 0.000 0.261 14 G HA3 -0.224 3.745 3.960 0.015 0.000 0.261 14 G C -0.083 174.796 174.900 -0.035 0.000 1.289 14 G CA 0.202 45.292 45.100 -0.016 0.000 0.920 14 G HN 1.060 nan 8.290 nan 0.000 0.571 15 I N 0.015 120.569 120.570 -0.027 0.000 2.389 15 I HA 0.504 4.683 4.170 0.015 0.000 0.288 15 I C -0.131 175.943 176.117 -0.072 0.000 0.999 15 I CA -0.831 60.442 61.300 -0.045 0.000 1.129 15 I CB 1.982 39.965 38.000 -0.029 0.000 1.288 15 I HN 0.343 nan 8.210 nan 0.000 0.444 16 V N 5.990 125.824 119.914 -0.133 0.000 2.380 16 V HA 0.331 4.460 4.120 0.015 0.000 0.286 16 V C -0.435 175.596 176.094 -0.105 0.000 1.015 16 V CA -0.741 61.421 62.300 -0.231 0.000 0.834 16 V CB 1.424 32.980 31.823 -0.445 0.000 1.009 16 V HN 0.613 nan 8.190 nan 0.000 0.428 17 N N 4.343 123.027 118.700 -0.028 0.000 2.589 17 N HA 0.539 5.288 4.740 0.015 0.000 0.232 17 N C -0.067 175.501 175.510 0.097 0.000 1.015 17 N CA -0.026 53.043 53.050 0.032 0.000 0.931 17 N CB 1.959 40.468 38.487 0.036 0.000 1.150 17 N HN 0.778 nan 8.380 nan 0.000 0.512 18 A N 1.947 124.845 122.820 0.131 0.000 2.276 18 A HA 0.558 4.887 4.320 0.015 0.000 0.316 18 A C -0.083 177.701 177.584 0.332 0.000 1.229 18 A CA -0.549 51.659 52.037 0.284 0.000 0.851 18 A CB 0.727 19.898 19.000 0.285 0.000 1.165 18 A HN 0.321 nan 8.150 nan 0.000 0.513 19 V N 3.456 123.573 119.914 0.339 0.000 2.357 19 V HA 0.224 4.353 4.120 0.015 0.000 0.284 19 V C 0.372 176.422 176.094 -0.074 0.000 1.018 19 V CA -0.657 61.719 62.300 0.126 0.000 0.841 19 V CB 1.329 33.210 31.823 0.096 0.000 0.991 19 V HN 0.977 nan 8.190 nan 0.000 0.437 20 N N 4.010 122.415 118.700 -0.492 0.000 2.448 20 N HA 0.346 5.095 4.740 0.015 0.000 0.250 20 N C 0.593 175.844 175.510 -0.431 0.000 1.136 20 N CA -0.145 52.309 53.050 -0.992 0.000 0.953 20 N CB 0.602 38.237 38.487 -1.420 0.000 1.251 20 N HN 0.853 nan 8.380 nan 0.000 0.502 21 G N 1.092 109.751 108.800 -0.234 0.000 2.508 21 G HA2 0.089 4.058 3.960 0.015 0.000 0.278 21 G HA3 0.089 4.058 3.960 0.015 0.000 0.278 21 G C -0.488 174.351 174.900 -0.102 0.000 1.389 21 G CA -0.534 44.503 45.100 -0.104 0.000 1.050 21 G HN 0.477 nan 8.290 nan 0.000 0.522 22 S N -1.215 114.454 115.700 -0.052 0.000 2.554 22 S HA 0.531 5.010 4.470 0.015 0.000 0.278 22 S C 1.191 175.781 174.600 -0.016 0.000 1.242 22 S CA 0.843 59.017 58.200 -0.043 0.000 1.051 22 S CB 0.208 63.387 63.200 -0.035 0.000 0.986 22 S HN 2.151 nan 8.310 nan 0.000 0.502 23 G N 4.246 113.035 108.800 -0.018 0.000 2.634 23 G HA2 -0.282 3.687 3.960 0.015 0.000 0.318 23 G HA3 -0.282 3.687 3.960 0.015 0.000 0.318 23 G C 0.821 175.737 174.900 0.027 0.000 1.207 23 G CA 0.369 45.473 45.100 0.007 0.000 0.987 23 G HN 1.690 nan 8.290 nan 0.000 0.547 24 G N 0.904 109.753 108.800 0.082 0.000 3.337 24 G HA2 0.340 4.309 3.960 0.015 0.000 0.246 24 G HA3 0.340 4.309 3.960 0.015 0.000 0.246 24 G C 0.495 175.522 174.900 0.212 0.000 1.131 24 G CA 0.854 46.038 45.100 0.141 0.000 0.773 24 G HN 0.774 nan 8.290 nan 0.000 0.544 25 N N 0.249 119.038 118.700 0.149 0.000 2.524 25 N HA 0.405 5.154 4.740 0.015 0.000 0.283 25 N C -0.976 174.657 175.510 0.205 0.000 1.142 25 N CA -0.270 52.867 53.050 0.144 0.000 0.984 25 N CB 1.084 39.611 38.487 0.066 0.000 1.155 25 N HN 0.247 nan 8.380 nan 0.000 0.467 26 Y N -0.763 119.613 120.300 0.126 0.000 2.670 26 Y HA 0.554 5.119 4.550 0.024 0.000 0.334 26 Y C -1.311 174.706 175.900 0.195 0.000 1.185 26 Y CA -1.063 57.126 58.100 0.148 0.000 1.053 26 Y CB 0.727 39.387 38.460 0.334 0.000 1.298 26 Y HN 0.463 nan 8.280 nan 0.000 0.459 27 S N 0.543 116.417 115.700 0.289 0.000 2.618 27 S HA 0.905 5.384 4.470 0.015 0.000 0.277 27 S C -1.920 172.922 174.600 0.402 0.000 1.138 27 S CA -0.698 57.635 58.200 0.223 0.000 0.844 27 S CB 1.721 65.000 63.200 0.132 0.000 1.127 27 S HN 1.101 nan 8.310 nan 0.000 0.474 28 V N 1.299 121.446 119.914 0.388 0.000 2.733 28 V HA 0.588 4.717 4.120 0.015 0.000 0.306 28 V C -1.284 175.063 176.094 0.422 0.000 1.084 28 V CA -0.810 61.741 62.300 0.418 0.000 0.905 28 V CB 1.647 33.764 31.823 0.490 0.000 1.010 28 V HN 0.966 nan 8.190 nan 0.000 0.424 29 N N 3.520 122.391 118.700 0.284 0.000 2.399 29 N HA 0.774 5.523 4.740 0.015 0.000 0.284 29 N C -1.266 174.348 175.510 0.172 0.000 1.025 29 N CA -0.607 52.533 53.050 0.150 0.000 0.885 29 N CB 1.811 40.318 38.487 0.033 0.000 1.339 29 N HN 0.845 nan 8.380 nan 0.000 0.487 30 W N 0.960 122.193 121.300 -0.112 0.000 3.031 30 W HA 0.791 5.450 4.660 -0.001 0.000 0.337 30 W C -1.114 175.344 176.519 -0.102 0.000 1.187 30 W CA -1.046 56.186 57.345 -0.188 0.000 1.166 30 W CB 1.305 30.534 29.460 -0.385 0.000 1.437 30 W HN 0.325 nan 8.180 nan 0.000 0.551 31 S N 2.363 118.103 115.700 0.067 0.000 2.736 31 S HA 0.301 4.780 4.470 0.015 0.000 0.285 31 S C -0.516 174.113 174.600 0.048 0.000 1.163 31 S CA -0.604 57.587 58.200 -0.015 0.000 1.025 31 S CB 0.307 63.479 63.200 -0.046 0.000 1.030 31 S HN 0.871 nan 8.310 nan 0.000 0.486 32 N N 2.554 121.285 118.700 0.052 0.000 2.705 32 N HA -0.162 4.587 4.740 0.015 0.000 0.255 32 N C -0.029 175.509 175.510 0.047 0.000 1.008 32 N CA 1.404 54.476 53.050 0.036 0.000 0.742 32 N CB -0.883 37.600 38.487 -0.007 0.000 0.906 32 N HN 0.835 nan 8.380 nan 0.000 0.541 33 T N -3.514 111.117 114.554 0.128 0.000 2.847 33 T HA 0.699 5.058 4.350 0.015 0.000 0.279 33 T C 1.407 176.117 174.700 0.017 0.000 0.984 33 T CA -0.355 61.816 62.100 0.117 0.000 0.988 33 T CB 1.638 70.678 68.868 0.287 0.000 1.040 33 T HN 0.254 nan 8.240 nan 0.000 0.528 34 G N 0.094 108.918 108.800 0.039 0.000 2.873 34 G HA2 0.222 4.191 3.960 0.015 0.000 0.170 34 G HA3 0.222 4.191 3.960 0.015 0.000 0.170 34 G C -0.161 174.892 174.900 0.255 0.000 1.608 34 G CA -0.796 44.342 45.100 0.064 0.000 1.084 34 G HN 0.932 nan 8.290 nan 0.000 0.563 35 N N -0.540 118.379 118.700 0.365 0.000 2.456 35 N HA 0.516 5.265 4.740 0.015 0.000 0.288 35 N C -1.309 174.273 175.510 0.119 0.000 1.059 35 N CA -0.479 52.759 53.050 0.314 0.000 0.946 35 N CB 0.969 39.672 38.487 0.360 0.000 1.150 35 N HN 0.340 nan 8.380 nan 0.000 0.479 36 F N 0.367 120.330 119.950 0.022 0.000 2.668 36 F HA 0.661 5.198 4.527 0.016 0.000 0.309 36 F C -1.848 173.989 175.800 0.063 0.000 1.117 36 F CA -0.883 57.080 58.000 -0.062 0.000 0.951 36 F CB 0.981 39.846 39.000 -0.226 0.000 1.323 36 F HN 0.002 nan 8.300 nan 0.000 0.451 37 V N 2.794 122.863 119.914 0.258 0.000 2.567 37 V HA 0.641 4.770 4.120 0.015 0.000 0.298 37 V C -1.182 174.914 176.094 0.004 0.000 1.047 37 V CA -0.642 61.653 62.300 -0.009 0.000 0.880 37 V CB 1.526 33.256 31.823 -0.155 0.000 1.009 37 V HN 0.848 nan 8.190 nan 0.000 0.429 38 V N 3.352 123.237 119.914 -0.049 0.000 2.656 38 V HA 1.050 5.179 4.120 0.015 0.000 0.307 38 V C 0.429 176.266 176.094 -0.427 0.000 1.051 38 V CA 0.193 62.328 62.300 -0.276 0.000 0.893 38 V CB 1.795 33.569 31.823 -0.082 0.000 0.999 38 V HN 1.118 nan 8.190 nan 0.000 0.426 39 G N 3.409 111.772 108.800 -0.728 0.000 2.441 39 G HA2 0.519 4.488 3.960 0.015 0.000 0.294 39 G HA3 0.519 4.488 3.960 0.015 0.000 0.294 39 G C -1.968 172.622 174.900 -0.516 0.000 1.393 39 G CA -0.761 43.808 45.100 -0.886 0.000 0.796 39 G HN 0.485 nan 8.290 nan 0.000 0.494 40 K N -0.547 119.689 120.400 -0.274 0.000 2.318 40 K HA 0.782 5.111 4.320 0.015 0.000 0.249 40 K C 0.105 176.660 176.600 -0.074 0.000 0.942 40 K CA -0.141 56.148 56.287 0.003 0.000 0.808 40 K CB 2.290 34.894 32.500 0.173 0.000 1.189 40 K HN 1.157 nan 8.250 nan 0.000 0.428 41 G N 1.188 109.862 108.800 -0.210 0.000 2.593 41 G HA2 0.163 4.132 3.960 0.015 0.000 0.103 41 G HA3 0.163 4.132 3.960 0.015 0.000 0.103 41 G C -1.809 172.716 174.900 -0.625 0.000 1.103 41 G CA -0.693 44.051 45.100 -0.594 0.000 1.109 41 G HN 0.459 nan 8.290 nan 0.000 0.516 42 W N 0.685 122.083 121.300 0.162 0.000 2.736 42 W HA 0.486 5.162 4.660 0.026 0.000 0.335 42 W C 0.803 177.352 176.519 0.049 0.000 1.059 42 W CA -0.191 57.230 57.345 0.125 0.000 1.226 42 W CB 1.854 31.350 29.460 0.059 0.000 1.416 42 W HN 0.512 nan 8.180 nan 0.000 0.505 43 T N 1.215 115.919 114.554 0.249 0.000 2.788 43 T HA -0.082 4.277 4.350 0.015 0.000 0.268 43 T C 0.704 175.430 174.700 0.044 0.000 1.044 43 T CA 1.447 63.580 62.100 0.055 0.000 1.139 43 T CB -0.003 68.988 68.868 0.204 0.000 0.867 43 T HN 0.198 nan 8.240 nan 0.000 0.454 44 T N 1.874 116.511 114.554 0.139 0.000 2.809 44 T HA 0.555 4.914 4.350 0.015 0.000 0.296 44 T C 0.457 175.209 174.700 0.086 0.000 1.015 44 T CA -0.761 61.408 62.100 0.115 0.000 0.954 44 T CB 1.471 70.392 68.868 0.088 0.000 0.950 44 T HN 0.271 nan 8.240 nan 0.000 0.450 45 G N 1.781 110.664 108.800 0.138 0.000 2.614 45 G HA2 0.434 4.403 3.960 0.015 0.000 0.239 45 G HA3 0.434 4.403 3.960 0.015 0.000 0.239 45 G C -0.234 174.322 174.900 -0.572 0.000 1.240 45 G CA -0.318 44.797 45.100 0.026 0.000 0.842 45 G HN 0.688 nan 8.290 nan 0.000 0.584 46 S N 0.665 115.890 115.700 -0.792 0.000 2.548 46 S HA 0.653 5.132 4.470 0.015 0.000 0.286 46 S C -1.821 172.164 174.600 -1.026 0.000 1.098 46 S CA -1.433 56.090 58.200 -1.128 0.000 0.930 46 S CB 2.517 65.352 63.200 -0.608 0.000 1.070 46 S HN 0.322 nan 8.310 nan 0.000 0.480 47 P HA 0.140 nan 4.420 nan 0.000 0.241 47 P C 0.357 177.385 177.300 -0.454 0.000 1.191 47 P CA 0.493 63.200 63.100 -0.653 0.000 0.771 47 P CB -0.124 31.154 31.700 -0.704 0.000 0.929 48 F N -0.447 119.373 119.950 -0.215 0.000 2.720 48 F HA 0.299 4.835 4.527 0.014 0.000 0.301 48 F C 1.459 177.168 175.800 -0.152 0.000 1.103 48 F CA -1.039 56.858 58.000 -0.171 0.000 1.291 48 F CB -0.566 38.330 39.000 -0.174 0.000 1.086 48 F HN -0.217 nan 8.300 nan 0.000 0.592 49 R N 0.907 121.386 120.500 -0.035 0.000 2.438 49 R HA 0.269 4.618 4.340 0.015 0.000 0.287 49 R C -0.546 175.709 176.300 -0.075 0.000 1.077 49 R CA 0.169 56.176 56.100 -0.155 0.000 1.034 49 R CB 0.467 30.525 30.300 -0.403 0.000 0.993 49 R HN -0.060 nan 8.270 nan 0.000 0.459 50 T N 6.247 120.744 114.554 -0.096 0.000 2.733 50 T HA 0.311 4.670 4.350 0.015 0.000 0.294 50 T C -0.140 174.499 174.700 -0.103 0.000 0.956 50 T CA -0.363 61.704 62.100 -0.056 0.000 0.987 50 T CB 0.408 69.254 68.868 -0.037 0.000 0.920 50 T HN 0.390 nan 8.240 nan 0.000 0.470 51 I N 4.674 125.216 120.570 -0.046 0.000 2.325 51 I HA 0.220 4.399 4.170 0.015 0.000 0.291 51 I C 0.639 176.735 176.117 -0.035 0.000 1.019 51 I CA -0.277 61.036 61.300 0.022 0.000 1.302 51 I CB 0.617 38.695 38.000 0.131 0.000 1.401 51 I HN 0.484 nan 8.210 nan 0.000 0.485 52 N N 6.810 125.353 118.700 -0.262 0.000 2.456 52 N HA 0.467 5.216 4.740 0.015 0.000 0.288 52 N C -1.069 174.015 175.510 -0.710 0.000 1.059 52 N CA -0.369 52.234 53.050 -0.745 0.000 0.946 52 N CB 1.980 39.441 38.487 -1.711 0.000 1.150 52 N HN 0.561 nan 8.380 nan 0.000 0.479 53 Y N -0.780 119.135 120.300 -0.641 0.000 2.638 53 Y HA 0.507 5.062 4.550 0.009 0.000 0.335 53 Y C -1.548 174.345 175.900 -0.011 0.000 1.155 53 Y CA -1.241 56.696 58.100 -0.271 0.000 1.046 53 Y CB 1.471 39.918 38.460 -0.021 0.000 1.303 53 Y HN 0.286 nan 8.280 nan 0.000 0.460 54 N N 1.532 120.442 118.700 0.350 0.000 2.533 54 N HA 0.496 5.245 4.740 0.015 0.000 0.289 54 N C -1.787 173.926 175.510 0.338 0.000 1.103 54 N CA -0.182 53.030 53.050 0.270 0.000 0.877 54 N CB 1.984 40.674 38.487 0.339 0.000 1.419 54 N HN 1.088 nan 8.380 nan 0.000 0.517 55 A N 2.367 125.400 122.820 0.354 0.000 2.650 55 A HA 0.479 4.808 4.320 0.015 0.000 0.320 55 A C 1.354 179.078 177.584 0.233 0.000 1.466 55 A CA -0.084 52.137 52.037 0.305 0.000 1.099 55 A CB -0.345 18.858 19.000 0.338 0.000 1.136 55 A HN 0.734 nan 8.150 nan 0.000 0.532 56 G N 1.281 110.190 108.800 0.182 0.000 2.432 56 G HA2 0.149 4.118 3.960 0.015 0.000 0.219 56 G HA3 0.149 4.118 3.960 0.015 0.000 0.219 56 G C 0.451 175.440 174.900 0.149 0.000 1.135 56 G CA 1.143 46.328 45.100 0.141 0.000 0.767 56 G HN 0.650 nan 8.290 nan 0.000 0.550 57 V N -0.110 119.914 119.914 0.184 0.000 2.525 57 V HA 0.464 4.593 4.120 0.015 0.000 0.299 57 V C -1.352 174.950 176.094 0.346 0.000 1.034 57 V CA -0.998 61.419 62.300 0.193 0.000 0.863 57 V CB 2.118 34.017 31.823 0.127 0.000 0.999 57 V HN 0.353 nan 8.190 nan 0.000 0.423 58 W N 6.179 127.545 121.300 0.110 0.000 2.517 58 W HA 0.701 5.363 4.660 0.002 0.000 0.301 58 W C -0.692 175.898 176.519 0.117 0.000 1.002 58 W CA -0.700 56.733 57.345 0.146 0.000 1.415 58 W CB 1.719 31.270 29.460 0.152 0.000 1.275 58 W HN 0.630 nan 8.180 nan 0.000 0.413 59 A N 7.775 130.322 122.820 -0.454 0.000 3.355 59 A HA 0.355 4.684 4.320 0.015 0.000 0.290 59 A C -2.687 174.573 177.584 -0.539 0.000 0.973 59 A CA -1.039 50.742 52.037 -0.428 0.000 0.933 59 A CB 0.289 19.152 19.000 -0.228 0.000 1.138 59 A HN 0.266 nan 8.150 nan 0.000 0.490 60 P HA 0.094 nan 4.420 nan 0.000 0.275 60 P C -0.752 176.425 177.300 -0.204 0.000 1.227 60 P CA -0.026 62.880 63.100 -0.323 0.000 0.781 60 P CB 0.802 32.379 31.700 -0.205 0.000 0.906 61 N N 1.879 120.482 118.700 -0.161 0.000 2.898 61 N HA 0.422 5.171 4.740 0.015 0.000 0.245 61 N C 0.064 175.580 175.510 0.011 0.000 1.185 61 N CA -0.198 52.794 53.050 -0.097 0.000 0.879 61 N CB 0.057 38.441 38.487 -0.172 0.000 1.157 61 N HN 0.726 nan 8.380 nan 0.000 0.503 62 G N 2.028 110.875 108.800 0.078 0.000 2.337 62 G HA2 -0.241 3.728 3.960 0.015 0.000 0.197 62 G HA3 -0.241 3.728 3.960 0.015 0.000 0.197 62 G C -1.080 173.949 174.900 0.215 0.000 1.238 62 G CA -0.918 44.263 45.100 0.134 0.000 1.119 62 G HN 0.521 nan 8.290 nan 0.000 0.514 63 N N 1.559 120.386 118.700 0.213 0.000 2.405 63 N HA 0.553 5.302 4.740 0.015 0.000 0.260 63 N C 0.226 175.837 175.510 0.168 0.000 1.152 63 N CA 1.063 54.248 53.050 0.225 0.000 0.948 63 N CB 0.530 39.117 38.487 0.167 0.000 1.111 63 N HN 1.394 nan 8.380 nan 0.000 0.485 64 G N 2.086 111.035 108.800 0.247 0.000 2.659 64 G HA2 0.552 4.521 3.960 0.015 0.000 0.296 64 G HA3 0.552 4.521 3.960 0.015 0.000 0.296 64 G C -1.929 173.290 174.900 0.531 0.000 1.369 64 G CA -0.408 44.824 45.100 0.221 0.000 0.937 64 G HN 0.346 nan 8.290 nan 0.000 0.485 65 Y N -0.159 120.466 120.300 0.541 0.000 2.446 65 Y HA 0.619 5.177 4.550 0.015 0.000 0.345 65 Y C -0.314 175.718 175.900 0.220 0.000 0.984 65 Y CA -1.716 56.662 58.100 0.463 0.000 1.058 65 Y CB 2.314 40.975 38.460 0.335 0.000 1.220 65 Y HN 0.460 nan 8.280 nan 0.000 0.455 66 L N 2.981 124.180 121.223 -0.038 0.000 2.277 66 L HA 0.740 5.089 4.340 0.015 0.000 0.284 66 L C -0.400 176.406 176.870 -0.107 0.000 1.028 66 L CA 0.203 54.763 54.840 -0.467 0.000 0.835 66 L CB 0.779 42.055 42.059 -1.304 0.000 1.215 66 L HN 0.726 nan 8.230 nan 0.000 0.425 67 T N 4.628 119.177 114.554 -0.008 0.000 3.097 67 T HA 0.358 4.717 4.350 0.015 0.000 0.332 67 T C -1.181 173.564 174.700 0.075 0.000 1.269 67 T CA -0.573 61.602 62.100 0.126 0.000 1.076 67 T CB 0.802 69.889 68.868 0.365 0.000 1.209 67 T HN 0.545 nan 8.240 nan 0.000 0.474 68 L N 5.040 126.301 121.223 0.064 0.000 2.485 68 L HA 0.553 4.903 4.340 0.015 0.000 0.275 68 L C -1.164 175.730 176.870 0.040 0.000 1.207 68 L CA 0.425 55.291 54.840 0.043 0.000 0.855 68 L CB 0.105 42.171 42.059 0.012 0.000 1.114 68 L HN 0.740 nan 8.230 nan 0.000 0.485 69 Y N 4.058 124.213 120.300 -0.242 0.000 2.441 69 Y HA 0.704 5.263 4.550 0.015 0.000 0.334 69 Y C -0.247 175.271 175.900 -0.636 0.000 1.061 69 Y CA -0.065 57.701 58.100 -0.557 0.000 1.032 69 Y CB 1.713 39.907 38.460 -0.445 0.000 1.266 69 Y HN 0.767 nan 8.280 nan 0.000 0.441 70 G N 2.412 110.073 108.800 -1.897 0.000 2.488 70 G HA2 0.454 4.423 3.960 0.015 0.000 0.301 70 G HA3 0.454 4.423 3.960 0.015 0.000 0.301 70 G C -2.537 171.180 174.900 -1.971 0.000 1.339 70 G CA -0.860 43.252 45.100 -1.646 0.000 0.803 70 G HN 0.534 nan 8.290 nan 0.000 0.482 71 W N -0.305 120.288 121.300 -1.177 0.000 3.033 71 W HA 0.679 5.347 4.660 0.012 0.000 0.336 71 W C 0.218 176.465 176.519 -0.454 0.000 1.173 71 W CA -0.321 56.532 57.345 -0.821 0.000 1.185 71 W CB 2.420 31.340 29.460 -0.900 0.000 1.425 71 W HN 0.759 nan 8.180 nan 0.000 0.536 72 T N -0.968 113.484 114.554 -0.171 0.000 2.930 72 T HA 0.827 5.186 4.350 0.015 0.000 0.290 72 T C -0.517 174.049 174.700 -0.222 0.000 1.052 72 T CA -1.140 60.775 62.100 -0.310 0.000 1.017 72 T CB 2.046 70.582 68.868 -0.553 0.000 1.137 72 T HN 0.439 nan 8.240 nan 0.000 0.511 73 R N 0.113 120.470 120.500 -0.239 0.000 2.873 73 R HA 0.700 5.049 4.340 0.015 0.000 0.264 73 R C -0.370 175.823 176.300 -0.179 0.000 1.026 73 R CA -0.996 54.993 56.100 -0.186 0.000 1.002 73 R CB 1.565 31.766 30.300 -0.165 0.000 1.174 73 R HN 0.855 nan 8.270 nan 0.000 0.488 74 S N 0.693 116.315 115.700 -0.130 0.000 3.791 74 S HA -0.079 4.400 4.470 0.015 0.000 0.393 74 S C -2.190 172.344 174.600 -0.110 0.000 0.936 74 S CA 0.233 58.371 58.200 -0.102 0.000 1.234 74 S CB -1.360 61.786 63.200 -0.090 0.000 0.891 74 S HN 0.546 nan 8.310 nan 0.000 0.519 75 P HA 0.535 nan 4.420 nan 0.000 0.284 75 P C -0.147 177.078 177.300 -0.125 0.000 1.287 75 P CA -0.983 62.061 63.100 -0.092 0.000 0.824 75 P CB 0.651 32.315 31.700 -0.061 0.000 1.180 76 L N 1.398 122.569 121.223 -0.087 0.000 2.500 76 L HA 0.194 4.543 4.340 0.015 0.000 0.272 76 L C -0.511 176.309 176.870 -0.084 0.000 1.149 76 L CA 0.665 55.459 54.840 -0.077 0.000 0.897 76 L CB -1.130 40.903 42.059 -0.043 0.000 1.178 76 L HN 0.130 nan 8.230 nan 0.000 0.473 77 I N 4.900 125.365 120.570 -0.176 0.000 2.569 77 I HA 0.330 4.509 4.170 0.015 0.000 0.290 77 I C -0.283 175.478 176.117 -0.594 0.000 1.088 77 I CA -0.505 60.558 61.300 -0.395 0.000 1.047 77 I CB 1.846 39.475 38.000 -0.617 0.000 1.237 77 I HN 0.591 nan 8.210 nan 0.000 0.421 78 E N 6.499 126.163 120.200 -0.893 0.000 2.156 78 E HA 0.503 4.862 4.350 0.015 0.000 0.279 78 E C -1.757 174.234 176.600 -1.014 0.000 0.965 78 E CA -0.431 54.992 56.400 -1.628 0.000 0.789 78 E CB 1.396 30.099 29.700 -1.661 0.000 1.098 78 E HN 0.470 nan 8.360 nan 0.000 0.397 79 Y N 2.102 121.768 120.300 -1.057 0.000 2.545 79 Y HA 0.628 5.187 4.550 0.015 0.000 0.348 79 Y C -1.905 173.653 175.900 -0.570 0.000 1.002 79 Y CA -1.221 56.514 58.100 -0.608 0.000 1.039 79 Y CB 0.988 39.332 38.460 -0.193 0.000 1.271 79 Y HN 0.346 nan 8.280 nan 0.000 0.467 80 Y N 0.869 121.132 120.300 -0.063 0.000 2.492 80 Y HA 0.647 5.205 4.550 0.014 0.000 0.346 80 Y C -1.173 174.903 175.900 0.293 0.000 0.997 80 Y CA -1.377 56.724 58.100 0.001 0.000 1.025 80 Y CB 2.711 40.979 38.460 -0.319 0.000 1.263 80 Y HN 0.597 nan 8.280 nan 0.000 0.454 81 V N 4.246 124.379 119.914 0.365 0.000 2.325 81 V HA 0.336 4.465 4.120 0.015 0.000 0.280 81 V C -0.768 175.504 176.094 0.297 0.000 1.016 81 V CA -0.844 61.583 62.300 0.211 0.000 0.818 81 V CB 1.147 32.861 31.823 -0.181 0.000 1.019 81 V HN 0.533 nan 8.190 nan 0.000 0.434 82 V N 4.187 124.354 119.914 0.422 0.000 2.385 82 V HA 0.306 4.435 4.120 0.015 0.000 0.269 82 V C 0.620 176.991 176.094 0.463 0.000 1.043 82 V CA -0.039 62.498 62.300 0.395 0.000 0.906 82 V CB 1.360 33.369 31.823 0.311 0.000 0.995 82 V HN 0.789 nan 8.190 nan 0.000 0.467 83 D N 1.809 122.412 120.400 0.338 0.000 2.323 83 D HA 0.137 4.787 4.640 0.015 0.000 0.218 83 D C 0.937 177.340 176.300 0.172 0.000 0.973 83 D CA 0.861 55.036 54.000 0.292 0.000 0.890 83 D CB 0.870 41.824 40.800 0.255 0.000 1.011 83 D HN 0.554 nan 8.370 nan 0.000 0.499 84 S N -1.748 114.009 115.700 0.096 0.000 2.671 84 S HA 0.670 5.150 4.470 0.015 0.000 0.277 84 S C -1.912 172.922 174.600 0.389 0.000 1.165 84 S CA -0.853 57.314 58.200 -0.055 0.000 0.822 84 S CB 0.809 63.831 63.200 -0.297 0.000 1.150 84 S HN 0.197 nan 8.310 nan 0.000 0.479 85 W N -0.542 121.065 121.300 0.512 0.000 2.871 85 W HA 0.796 5.465 4.660 0.016 0.000 0.416 85 W C 0.063 176.974 176.519 0.654 0.000 1.108 85 W CA -0.326 57.428 57.345 0.682 0.000 1.179 85 W CB -0.061 29.688 29.460 0.483 0.000 1.479 85 W HN 0.825 nan 8.180 nan 0.000 0.598 86 G N -0.145 109.107 108.800 0.753 0.000 3.198 86 G HA2 0.325 4.294 3.960 0.015 0.000 0.203 86 G HA3 0.325 4.294 3.960 0.015 0.000 0.203 86 G C 0.733 175.916 174.900 0.472 0.000 1.950 86 G CA 0.446 45.800 45.100 0.425 0.000 0.798 86 G HN 0.896 nan 8.290 nan 0.000 0.720 87 T N -2.895 111.902 114.554 0.406 0.000 3.100 87 T HA 0.206 4.565 4.350 0.015 0.000 0.253 87 T C -0.044 174.925 174.700 0.448 0.000 1.118 87 T CA 0.407 62.723 62.100 0.359 0.000 1.058 87 T CB -0.111 68.900 68.868 0.237 0.000 0.953 87 T HN 0.209 nan 8.240 nan 0.000 0.515 88 Y N 1.580 122.097 120.300 0.361 0.000 2.346 88 Y HA 0.558 5.117 4.550 0.014 0.000 0.332 88 Y C -0.494 175.389 175.900 -0.028 0.000 0.985 88 Y CA -2.253 55.957 58.100 0.183 0.000 1.112 88 Y CB 1.451 40.014 38.460 0.171 0.000 1.170 88 Y HN -0.025 nan 8.280 nan 0.000 0.447 89 R N 8.180 128.116 120.500 -0.940 0.000 2.207 89 R HA 0.444 4.793 4.340 0.015 0.000 0.334 89 R C -2.713 172.680 176.300 -1.512 0.000 1.013 89 R CA -1.908 53.288 56.100 -1.507 0.000 0.858 89 R CB 0.748 30.268 30.300 -1.299 0.000 1.094 89 R HN 0.439 nan 8.270 nan 0.000 0.457 90 P HA 0.126 nan 4.420 nan 0.000 0.275 90 P C -0.976 175.565 177.300 -1.265 0.000 1.227 90 P CA -0.089 62.242 63.100 -1.282 0.000 0.781 90 P CB 1.636 32.529 31.700 -1.346 0.000 0.906 91 T N -0.905 112.903 114.554 -1.244 0.000 2.778 91 T HA 0.827 5.186 4.350 0.015 0.000 0.293 91 T C -0.113 173.798 174.700 -1.316 0.000 1.144 91 T CA -0.516 60.647 62.100 -1.563 0.000 1.010 91 T CB 1.721 69.859 68.868 -1.217 0.000 1.325 91 T HN 0.551 nan 8.240 nan 0.000 0.515 92 G N -0.248 107.768 108.800 -1.307 0.000 2.827 92 G HA2 0.547 4.516 3.960 0.015 0.000 0.202 92 G HA3 0.547 4.516 3.960 0.015 0.000 0.202 92 G C -1.059 173.753 174.900 -0.147 0.000 1.185 92 G CA -0.572 44.227 45.100 -0.501 0.000 0.920 92 G HN 0.862 nan 8.290 nan 0.000 0.550 93 T N 1.232 115.826 114.554 0.065 0.000 2.737 93 T HA 0.300 4.660 4.350 0.015 0.000 0.296 93 T C -0.522 174.354 174.700 0.293 0.000 0.922 93 T CA 0.117 62.308 62.100 0.151 0.000 1.079 93 T CB 0.383 69.304 68.868 0.088 0.000 0.892 93 T HN 0.361 nan 8.240 nan 0.000 0.514 94 Y N 4.076 124.512 120.300 0.227 0.000 2.632 94 Y HA 0.065 4.624 4.550 0.015 0.000 0.329 94 Y C 1.216 177.113 175.900 -0.005 0.000 1.174 94 Y CA 0.318 58.489 58.100 0.117 0.000 1.469 94 Y CB 0.522 39.037 38.460 0.091 0.000 1.242 94 Y HN 0.498 nan 8.280 nan 0.000 0.540 95 K N 4.121 124.067 120.400 -0.757 0.000 2.387 95 K HA 0.406 4.735 4.320 0.015 0.000 0.197 95 K C 0.575 176.703 176.600 -0.786 0.000 1.127 95 K CA 0.712 56.655 56.287 -0.575 0.000 0.950 95 K CB 0.984 33.270 32.500 -0.357 0.000 1.017 95 K HN 0.904 nan 8.250 nan 0.000 0.519 96 G N 0.709 108.695 108.800 -1.357 0.000 2.336 96 G HA2 0.143 4.112 3.960 0.015 0.000 0.286 96 G HA3 0.143 4.112 3.960 0.015 0.000 0.286 96 G C -1.388 173.200 174.900 -0.521 0.000 1.269 96 G CA -0.267 44.387 45.100 -0.743 0.000 0.873 96 G HN 0.039 nan 8.290 nan 0.000 0.494 97 T N -2.986 111.465 114.554 -0.172 0.000 2.906 97 T HA 0.807 5.166 4.350 0.015 0.000 0.295 97 T C -1.301 173.394 174.700 -0.007 0.000 1.075 97 T CA -0.502 61.569 62.100 -0.048 0.000 1.005 97 T CB 1.899 70.809 68.868 0.071 0.000 1.136 97 T HN 1.900 nan 8.240 nan 0.000 0.498 98 V N 0.815 120.755 119.914 0.042 0.000 2.841 98 V HA 0.649 4.778 4.120 0.015 0.000 0.310 98 V C -1.424 174.726 176.094 0.093 0.000 1.090 98 V CA -0.917 61.390 62.300 0.012 0.000 0.930 98 V CB 2.109 33.858 31.823 -0.123 0.000 1.014 98 V HN 1.006 nan 8.190 nan 0.000 0.425 99 K N 3.393 123.821 120.400 0.047 0.000 2.211 99 K HA 0.740 5.069 4.320 0.015 0.000 0.275 99 K C -0.829 175.798 176.600 0.045 0.000 1.024 99 K CA -0.147 56.198 56.287 0.097 0.000 0.887 99 K CB 1.707 34.242 32.500 0.057 0.000 1.084 99 K HN 0.650 nan 8.250 nan 0.000 0.463 100 S N 2.219 118.014 115.700 0.158 0.000 2.535 100 S HA 0.146 4.626 4.470 0.015 0.000 0.272 100 S C -1.368 173.366 174.600 0.224 0.000 1.149 100 S CA -0.680 57.567 58.200 0.077 0.000 0.888 100 S CB 0.781 63.879 63.200 -0.170 0.000 1.110 100 S HN 0.809 nan 8.310 nan 0.000 0.463 101 D N 2.638 123.116 120.400 0.131 0.000 2.708 101 D HA -0.180 4.470 4.640 0.015 0.000 0.236 101 D C 0.928 177.312 176.300 0.139 0.000 1.146 101 D CA 1.581 55.666 54.000 0.141 0.000 0.662 101 D CB -1.531 39.383 40.800 0.189 0.000 1.059 101 D HN 1.513 nan 8.370 nan 0.000 0.428 102 G N -1.236 107.625 108.800 0.102 0.000 2.168 102 G HA2 -0.190 3.779 3.960 0.015 0.000 0.263 102 G HA3 -0.190 3.779 3.960 0.015 0.000 0.263 102 G C 0.573 175.512 174.900 0.065 0.000 0.977 102 G CA 0.766 45.910 45.100 0.072 0.000 0.659 102 G HN 0.963 nan 8.290 nan 0.000 0.533 103 G N -1.831 107.029 108.800 0.098 0.000 2.630 103 G HA2 0.718 4.687 3.960 0.015 0.000 0.296 103 G HA3 0.718 4.687 3.960 0.015 0.000 0.296 103 G C -0.713 174.194 174.900 0.012 0.000 1.285 103 G CA 0.272 45.362 45.100 -0.017 0.000 0.958 103 G HN 0.579 nan 8.290 nan 0.000 0.479 104 T N 0.468 114.971 114.554 -0.086 0.000 2.797 104 T HA 0.530 4.890 4.350 0.015 0.000 0.279 104 T C -1.438 173.213 174.700 -0.082 0.000 0.991 104 T CA 0.037 62.147 62.100 0.017 0.000 0.979 104 T CB 0.869 69.755 68.868 0.030 0.000 0.943 104 T HN 0.304 nan 8.240 nan 0.000 0.444 105 Y N 1.198 121.564 120.300 0.111 0.000 2.393 105 Y HA 0.367 4.925 4.550 0.013 0.000 0.341 105 Y C 0.433 176.366 175.900 0.055 0.000 0.988 105 Y CA -1.241 56.943 58.100 0.141 0.000 1.078 105 Y CB 1.143 39.748 38.460 0.242 0.000 1.203 105 Y HN 0.523 nan 8.280 nan 0.000 0.453 106 D N 3.318 123.800 120.400 0.136 0.000 2.302 106 D HA 0.310 4.959 4.640 0.015 0.000 0.248 106 D C -0.301 175.818 176.300 -0.303 0.000 1.094 106 D CA 0.156 54.078 54.000 -0.129 0.000 0.897 106 D CB 1.510 42.176 40.800 -0.223 0.000 1.200 106 D HN 0.410 nan 8.370 nan 0.000 0.429 107 I N 2.425 122.683 120.570 -0.521 0.000 2.336 107 I HA 0.238 4.417 4.170 0.015 0.000 0.292 107 I C -0.692 175.035 176.117 -0.651 0.000 0.991 107 I CA -0.612 60.441 61.300 -0.412 0.000 1.227 107 I CB 0.596 38.353 38.000 -0.405 0.000 1.366 107 I HN 0.186 nan 8.210 nan 0.000 0.466 108 Y N 2.747 123.014 120.300 -0.055 0.000 2.576 108 Y HA 0.610 5.168 4.550 0.014 0.000 0.346 108 Y C 0.239 176.145 175.900 0.011 0.000 1.018 108 Y CA -1.026 57.040 58.100 -0.056 0.000 1.050 108 Y CB 2.252 40.657 38.460 -0.091 0.000 1.280 108 Y HN 0.493 nan 8.280 nan 0.000 0.474 109 T N -1.710 112.954 114.554 0.183 0.000 2.876 109 T HA 0.803 5.162 4.350 0.015 0.000 0.289 109 T C -0.791 174.003 174.700 0.156 0.000 1.014 109 T CA -0.798 61.405 62.100 0.172 0.000 0.986 109 T CB 1.813 70.716 68.868 0.058 0.000 1.021 109 T HN 0.517 nan 8.240 nan 0.000 0.458 110 T N 2.169 116.818 114.554 0.159 0.000 2.921 110 T HA 0.525 4.884 4.350 0.015 0.000 0.297 110 T C -0.404 174.250 174.700 -0.078 0.000 1.013 110 T CA -0.612 61.519 62.100 0.051 0.000 0.990 110 T CB 1.713 70.643 68.868 0.103 0.000 1.023 110 T HN 0.780 nan 8.240 nan 0.000 0.447 111 T N 4.656 119.107 114.554 -0.172 0.000 2.780 111 T HA 0.371 4.730 4.350 0.015 0.000 0.294 111 T C 0.144 174.468 174.700 -0.627 0.000 0.949 111 T CA -0.717 61.124 62.100 -0.432 0.000 1.074 111 T CB 0.370 68.948 68.868 -0.483 0.000 0.910 111 T HN 0.241 nan 8.240 nan 0.000 0.501 112 R N 2.986 122.993 120.500 -0.822 0.000 2.295 112 R HA 0.350 4.699 4.340 0.015 0.000 0.324 112 R C -1.245 174.611 176.300 -0.741 0.000 0.968 112 R CA -0.541 55.085 56.100 -0.790 0.000 0.837 112 R CB 1.098 30.702 30.300 -1.159 0.000 1.133 112 R HN 0.602 nan 8.270 nan 0.000 0.450 113 Y N 1.255 121.433 120.300 -0.202 0.000 2.377 113 Y HA 0.162 4.721 4.550 0.016 0.000 0.339 113 Y C 0.499 176.368 175.900 -0.052 0.000 1.011 113 Y CA -1.029 57.007 58.100 -0.105 0.000 1.093 113 Y CB 1.250 39.670 38.460 -0.067 0.000 1.201 113 Y HN 0.583 nan 8.280 nan 0.000 0.455 114 N N 0.602 119.385 118.700 0.138 0.000 2.699 114 N HA -0.189 4.560 4.740 0.015 0.000 0.256 114 N C -0.928 174.644 175.510 0.104 0.000 0.993 114 N CA 0.903 54.018 53.050 0.109 0.000 0.759 114 N CB -0.828 37.714 38.487 0.091 0.000 0.906 114 N HN 0.723 nan 8.380 nan 0.000 0.541 115 A N -0.513 122.385 122.820 0.131 0.000 2.423 115 A HA 0.857 5.186 4.320 0.015 0.000 0.304 115 A C -2.585 175.158 177.584 0.265 0.000 1.104 115 A CA -1.543 50.596 52.037 0.169 0.000 0.757 115 A CB 1.702 20.766 19.000 0.105 0.000 1.313 115 A HN -0.021 nan 8.150 nan 0.000 0.423 116 P HA 0.338 nan 4.420 nan 0.000 0.275 116 P C -0.254 177.109 177.300 0.104 0.000 1.227 116 P CA 0.146 63.318 63.100 0.120 0.000 0.781 116 P CB 1.216 32.964 31.700 0.081 0.000 0.906 117 S N 1.432 117.033 115.700 -0.166 0.000 2.776 117 S HA 0.395 4.874 4.470 0.015 0.000 0.292 117 S C 1.128 175.243 174.600 -0.808 0.000 1.187 117 S CA -0.799 57.043 58.200 -0.598 0.000 0.834 117 S CB 0.221 62.917 63.200 -0.840 0.000 1.199 117 S HN 0.361 nan 8.310 nan 0.000 0.514 118 I N -1.835 117.874 120.570 -1.435 0.000 2.850 118 I HA 0.061 4.240 4.170 0.015 0.000 0.266 118 I C 0.789 176.540 176.117 -0.610 0.000 1.257 118 I CA 1.326 62.019 61.300 -1.011 0.000 1.465 118 I CB -0.490 36.760 38.000 -1.250 0.000 1.091 118 I HN 0.396 nan 8.210 nan 0.000 0.467 119 D N 1.258 121.328 120.400 -0.550 0.000 2.354 119 D HA 0.326 4.975 4.640 0.015 0.000 0.209 119 D C 1.043 177.217 176.300 -0.211 0.000 1.015 119 D CA 1.157 54.962 54.000 -0.324 0.000 0.867 119 D CB 0.902 41.538 40.800 -0.272 0.000 0.933 119 D HN 0.622 nan 8.370 nan 0.000 0.520 120 G N -0.106 108.567 108.800 -0.212 0.000 2.346 120 G HA2 -0.044 3.925 3.960 0.015 0.000 0.294 120 G HA3 -0.044 3.925 3.960 0.015 0.000 0.294 120 G C -1.559 173.295 174.900 -0.077 0.000 1.294 120 G CA -0.903 44.125 45.100 -0.119 0.000 0.962 120 G HN -0.071 nan 8.290 nan 0.000 0.508 121 D N -0.265 120.122 120.400 -0.022 0.000 2.387 121 D HA 0.611 5.260 4.640 0.015 0.000 0.251 121 D C 1.066 177.387 176.300 0.035 0.000 1.141 121 D CA 0.273 54.286 54.000 0.021 0.000 0.987 121 D CB 0.771 41.593 40.800 0.037 0.000 1.116 121 D HN 0.940 nan 8.370 nan 0.000 0.491 122 R N -0.467 120.073 120.500 0.066 0.000 3.084 122 R HA -0.164 4.186 4.340 0.015 0.000 0.258 122 R C -1.231 175.114 176.300 0.076 0.000 0.914 122 R CA 0.792 56.934 56.100 0.069 0.000 0.646 122 R CB -1.976 28.352 30.300 0.047 0.000 1.330 122 R HN 0.639 nan 8.270 nan 0.000 0.465 123 T N -1.497 113.134 114.554 0.129 0.000 2.906 123 T HA 0.650 5.009 4.350 0.015 0.000 0.295 123 T C -0.262 174.576 174.700 0.229 0.000 1.061 123 T CA -0.602 61.593 62.100 0.159 0.000 1.000 123 T CB 2.217 71.165 68.868 0.134 0.000 1.103 123 T HN 0.119 nan 8.240 nan 0.000 0.486 124 T N 2.816 117.477 114.554 0.178 0.000 2.797 124 T HA 0.761 5.121 4.350 0.015 0.000 0.279 124 T C -0.888 173.905 174.700 0.156 0.000 0.991 124 T CA -0.514 61.629 62.100 0.070 0.000 0.979 124 T CB 0.138 69.033 68.868 0.044 0.000 0.943 124 T HN 0.712 nan 8.240 nan 0.000 0.444 125 F N -0.893 118.984 119.950 -0.122 0.000 2.817 125 F HA 0.758 5.294 4.527 0.015 0.000 0.317 125 F C -0.950 174.736 175.800 -0.191 0.000 1.168 125 F CA -1.194 56.730 58.000 -0.126 0.000 0.911 125 F CB 0.916 39.887 39.000 -0.049 0.000 1.337 125 F HN 0.317 nan 8.300 nan 0.000 0.464 126 T N 0.942 115.485 114.554 -0.019 0.000 2.856 126 T HA 0.438 4.797 4.350 0.015 0.000 0.283 126 T C -1.069 173.525 174.700 -0.177 0.000 1.008 126 T CA -0.692 61.312 62.100 -0.160 0.000 0.997 126 T CB 1.716 70.523 68.868 -0.102 0.000 0.992 126 T HN 0.577 nan 8.240 nan 0.000 0.454 127 Q N 1.585 121.302 119.800 -0.138 0.000 2.271 127 Q HA 0.404 4.753 4.340 0.015 0.000 0.258 127 Q C -1.262 174.683 176.000 -0.091 0.000 0.936 127 Q CA -0.806 54.879 55.803 -0.196 0.000 0.909 127 Q CB 1.256 29.959 28.738 -0.058 0.000 1.253 127 Q HN 0.531 nan 8.270 nan 0.000 0.440 128 Y N 1.095 121.147 120.300 -0.413 0.000 2.331 128 Y HA 0.349 4.908 4.550 0.015 0.000 0.338 128 Y C -0.795 174.795 175.900 -0.517 0.000 0.992 128 Y CA -1.607 56.139 58.100 -0.589 0.000 1.121 128 Y CB 0.712 38.502 38.460 -1.118 0.000 1.184 128 Y HN 0.541 nan 8.280 nan 0.000 0.469 129 W N 0.843 122.082 121.300 -0.102 0.000 2.702 129 W HA 0.641 5.309 4.660 0.014 0.000 0.331 129 W C -0.455 176.212 176.519 0.246 0.000 1.049 129 W CA -0.599 56.826 57.345 0.134 0.000 1.230 129 W CB 1.968 31.513 29.460 0.141 0.000 1.408 129 W HN 0.226 nan 8.180 nan 0.000 0.492 130 S N 1.911 118.038 115.700 0.712 0.000 2.456 130 S HA 0.656 5.135 4.470 0.015 0.000 0.316 130 S C -0.892 174.074 174.600 0.610 0.000 1.089 130 S CA -0.660 57.910 58.200 0.617 0.000 1.101 130 S CB 0.953 64.447 63.200 0.491 0.000 0.995 130 S HN 0.211 nan 8.310 nan 0.000 0.468 131 V N 4.472 124.714 119.914 0.547 0.000 2.407 131 V HA 0.422 4.551 4.120 0.015 0.000 0.291 131 V C 0.411 176.706 176.094 0.334 0.000 1.018 131 V CA -0.918 61.632 62.300 0.417 0.000 0.842 131 V CB 1.419 33.356 31.823 0.190 0.000 0.996 131 V HN 0.767 nan 8.190 nan 0.000 0.426 132 R N 2.425 123.092 120.500 0.277 0.000 2.640 132 R HA 0.056 4.405 4.340 0.015 0.000 0.270 132 R C 1.194 177.583 176.300 0.148 0.000 1.024 132 R CA 0.295 56.326 56.100 -0.114 0.000 1.085 132 R CB 0.532 30.742 30.300 -0.149 0.000 0.963 132 R HN 0.744 nan 8.270 nan 0.000 0.426 133 Q N 0.390 120.224 119.800 0.055 0.000 2.230 133 Q HA 0.002 4.351 4.340 0.015 0.000 0.202 133 Q C -0.090 176.062 176.000 0.254 0.000 0.963 133 Q CA 0.836 56.716 55.803 0.129 0.000 0.866 133 Q CB 0.448 29.226 28.738 0.067 0.000 0.931 133 Q HN 0.460 nan 8.270 nan 0.000 0.452 134 S N -0.405 115.434 115.700 0.232 0.000 2.632 134 S HA 0.349 4.828 4.470 0.015 0.000 0.289 134 S C -0.980 173.629 174.600 0.016 0.000 1.115 134 S CA -0.918 57.401 58.200 0.199 0.000 0.889 134 S CB 1.884 65.125 63.200 0.069 0.000 1.116 134 S HN 0.009 nan 8.310 nan 0.000 0.486 135 K N 1.432 121.632 120.400 -0.334 0.000 2.412 135 K HA 0.139 4.468 4.320 0.015 0.000 0.281 135 K C 0.221 176.709 176.600 -0.187 0.000 1.027 135 K CA 0.022 55.989 56.287 -0.534 0.000 0.989 135 K CB 0.470 32.592 32.500 -0.630 0.000 0.935 135 K HN 0.363 nan 8.250 nan 0.000 0.475 136 R N 3.820 124.257 120.500 -0.105 0.000 2.442 136 R HA 0.094 4.443 4.340 0.015 0.000 0.291 136 R C -2.204 174.098 176.300 0.003 0.000 1.069 136 R CA -1.449 54.643 56.100 -0.013 0.000 1.022 136 R CB 0.346 30.684 30.300 0.064 0.000 0.976 136 R HN 0.326 nan 8.270 nan 0.000 0.443 137 P HA 0.000 nan 4.420 nan 0.000 0.267 137 P C -0.916 176.422 177.300 0.063 0.000 1.200 137 P CA 0.113 63.237 63.100 0.040 0.000 0.772 137 P CB 0.872 32.591 31.700 0.031 0.000 0.855 138 T N -1.728 112.885 114.554 0.099 0.000 2.942 138 T HA 0.640 4.999 4.350 0.015 0.000 0.289 138 T C 0.785 175.554 174.700 0.116 0.000 1.044 138 T CA -0.060 62.120 62.100 0.133 0.000 1.023 138 T CB 1.799 70.798 68.868 0.218 0.000 1.123 138 T HN 0.674 nan 8.240 nan 0.000 0.512 139 G N 0.587 109.458 108.800 0.119 0.000 2.253 139 G HA2 -0.120 3.849 3.960 0.015 0.000 0.209 139 G HA3 -0.120 3.849 3.960 0.015 0.000 0.209 139 G C 0.141 175.088 174.900 0.078 0.000 0.997 139 G CA 0.074 45.236 45.100 0.103 0.000 0.640 139 G HN 1.035 nan 8.290 nan 0.000 0.496 140 S N 0.470 116.201 115.700 0.053 0.000 2.689 140 S HA 0.664 5.143 4.470 0.015 0.000 0.306 140 S C -0.127 174.483 174.600 0.016 0.000 1.104 140 S CA -0.771 57.455 58.200 0.043 0.000 0.973 140 S CB 1.208 64.426 63.200 0.030 0.000 1.121 140 S HN 0.345 nan 8.310 nan 0.000 0.523 141 N N 1.608 120.345 118.700 0.061 0.000 2.458 141 N HA 0.440 5.189 4.740 0.015 0.000 0.258 141 N C -0.441 175.000 175.510 -0.114 0.000 1.219 141 N CA 0.202 53.295 53.050 0.070 0.000 0.902 141 N CB 0.419 39.041 38.487 0.225 0.000 1.076 141 N HN 0.728 nan 8.380 nan 0.000 0.455 142 A N 0.809 123.417 122.820 -0.352 0.000 2.469 142 A HA 0.769 5.099 4.320 0.015 0.000 0.299 142 A C -0.349 177.005 177.584 -0.384 0.000 1.098 142 A CA -0.724 51.054 52.037 -0.432 0.000 0.737 142 A CB 1.131 19.648 19.000 -0.806 0.000 1.312 142 A HN 0.595 nan 8.150 nan 0.000 0.414 143 T N -0.978 113.482 114.554 -0.157 0.000 2.863 143 T HA 0.733 5.093 4.350 0.015 0.000 0.285 143 T C -0.637 174.119 174.700 0.094 0.000 1.009 143 T CA -0.355 61.715 62.100 -0.050 0.000 0.989 143 T CB 0.971 69.821 68.868 -0.030 0.000 1.004 143 T HN 0.441 nan 8.240 nan 0.000 0.455 144 I N 2.416 123.071 120.570 0.141 0.000 2.390 144 I HA 0.237 4.416 4.170 0.015 0.000 0.283 144 I C 0.114 176.309 176.117 0.131 0.000 1.016 144 I CA -0.701 60.703 61.300 0.173 0.000 1.151 144 I CB 1.707 39.813 38.000 0.176 0.000 1.293 144 I HN 0.714 nan 8.210 nan 0.000 0.458 145 T N 6.808 121.438 114.554 0.126 0.000 3.176 145 T HA 0.061 4.420 4.350 0.015 0.000 0.301 145 T C 0.868 175.642 174.700 0.123 0.000 1.115 145 T CA -0.103 62.042 62.100 0.074 0.000 1.027 145 T CB -0.193 68.683 68.868 0.014 0.000 1.063 145 T HN 0.395 nan 8.240 nan 0.000 0.669 146 F N 3.269 123.190 119.950 -0.049 0.000 2.293 146 F HA -0.114 4.424 4.527 0.018 0.000 0.300 146 F C 2.474 178.180 175.800 -0.155 0.000 1.086 146 F CA 1.278 59.221 58.000 -0.096 0.000 1.375 146 F CB -0.401 38.508 39.000 -0.152 0.000 1.045 146 F HN 0.557 nan 8.300 nan 0.000 0.516 147 S N 0.232 115.845 115.700 -0.146 0.000 2.402 147 S HA -0.266 4.214 4.470 0.015 0.000 0.233 147 S C 1.870 176.281 174.600 -0.315 0.000 1.030 147 S CA 1.546 59.614 58.200 -0.221 0.000 1.003 147 S CB -0.832 62.342 63.200 -0.044 0.000 0.813 147 S HN 0.455 nan 8.310 nan 0.000 0.477 148 N N 1.551 120.066 118.700 -0.309 0.000 2.142 148 N HA -0.056 4.693 4.740 0.015 0.000 0.186 148 N C 1.688 176.819 175.510 -0.632 0.000 1.023 148 N CA 1.589 54.397 53.050 -0.404 0.000 0.852 148 N CB -0.696 37.549 38.487 -0.404 0.000 0.998 148 N HN 0.645 nan 8.380 nan 0.000 0.424 149 H N 0.074 118.728 119.070 -0.693 0.000 2.363 149 H HA 0.058 4.623 4.556 0.016 0.000 0.301 149 H C 2.102 176.601 175.328 -1.382 0.000 1.074 149 H CA 0.828 56.176 56.048 -1.166 0.000 1.354 149 H CB -0.167 28.781 29.762 -1.357 0.000 1.397 149 H HN -0.025 nan 8.280 nan 0.000 0.516 150 V N 2.079 121.333 119.914 -1.100 0.000 2.287 150 V HA -0.274 3.855 4.120 0.015 0.000 0.248 150 V C 2.231 178.118 176.094 -0.346 0.000 1.053 150 V CA 1.769 63.649 62.300 -0.700 0.000 1.027 150 V CB -0.391 31.061 31.823 -0.618 0.000 0.646 150 V HN 0.495 nan 8.190 nan 0.000 0.447 151 N N 0.228 118.736 118.700 -0.319 0.000 2.106 151 N HA -0.114 4.635 4.740 0.015 0.000 0.188 151 N C 1.952 177.384 175.510 -0.131 0.000 1.029 151 N CA 1.641 54.585 53.050 -0.177 0.000 0.848 151 N CB -0.308 38.086 38.487 -0.153 0.000 1.007 151 N HN 0.496 nan 8.380 nan 0.000 0.423 152 A N 1.152 123.860 122.820 -0.187 0.000 1.902 152 A HA -0.139 4.190 4.320 0.015 0.000 0.217 152 A C 1.905 179.598 177.584 0.182 0.000 1.181 152 A CA 1.035 53.053 52.037 -0.033 0.000 0.623 152 A CB -0.864 18.056 19.000 -0.134 0.000 0.818 152 A HN 0.334 nan 8.150 nan 0.000 0.443 153 W N 0.409 121.652 121.300 -0.096 0.000 2.358 153 W HA -0.118 4.551 4.660 0.014 0.000 0.303 153 W C 2.282 178.722 176.519 -0.132 0.000 1.208 153 W CA 1.122 58.374 57.345 -0.155 0.000 1.274 153 W CB -0.914 28.393 29.460 -0.254 0.000 1.138 153 W HN 0.469 nan 8.180 nan 0.000 0.515 154 K N 0.384 120.842 120.400 0.097 0.000 2.044 154 K HA -0.201 4.128 4.320 0.015 0.000 0.210 154 K C 2.011 178.604 176.600 -0.011 0.000 1.049 154 K CA 2.232 58.531 56.287 0.019 0.000 0.927 154 K CB -0.406 32.089 32.500 -0.009 0.000 0.713 154 K HN -0.089 nan 8.250 nan 0.000 0.443 155 S N 0.015 115.702 115.700 -0.021 0.000 2.419 155 S HA -0.126 4.353 4.470 0.015 0.000 0.235 155 S C 0.968 175.419 174.600 -0.249 0.000 1.019 155 S CA 1.267 59.385 58.200 -0.137 0.000 0.982 155 S CB -0.282 62.808 63.200 -0.184 0.000 0.789 155 S HN 0.484 nan 8.310 nan 0.000 0.490 156 H N -0.233 118.796 119.070 -0.068 0.000 2.519 156 H HA 0.383 4.948 4.556 0.016 0.000 0.289 156 H C 1.380 176.634 175.328 -0.123 0.000 1.040 156 H CA 0.235 56.223 56.048 -0.099 0.000 1.165 156 H CB -0.012 29.677 29.762 -0.122 0.000 1.462 156 H HN 0.378 nan 8.280 nan 0.000 0.555 157 G N 0.873 109.651 108.800 -0.036 0.000 2.147 157 G HA2 -0.322 3.647 3.960 0.015 0.000 0.244 157 G HA3 -0.322 3.647 3.960 0.015 0.000 0.244 157 G C 0.144 174.975 174.900 -0.116 0.000 1.005 157 G CA 0.063 45.129 45.100 -0.058 0.000 0.713 157 G HN 0.332 nan 8.290 nan 0.000 0.515 158 M N 1.574 121.046 119.600 -0.213 0.000 2.131 158 M HA 0.310 4.800 4.480 0.015 0.000 0.345 158 M C -0.317 175.845 176.300 -0.230 0.000 1.060 158 M CA -0.413 54.547 55.300 -0.567 0.000 1.011 158 M CB 0.717 32.614 32.600 -1.171 0.000 1.328 158 M HN 0.075 nan 8.290 nan 0.000 0.396 159 N N 3.456 122.181 118.700 0.042 0.000 2.421 159 N HA 0.511 5.260 4.740 0.015 0.000 0.285 159 N C -0.757 174.891 175.510 0.230 0.000 1.027 159 N CA -0.402 52.721 53.050 0.121 0.000 0.918 159 N CB 2.074 40.594 38.487 0.055 0.000 1.152 159 N HN 0.483 nan 8.380 nan 0.000 0.485 160 L N 0.603 121.916 121.223 0.150 0.000 2.466 160 L HA 0.352 4.701 4.340 0.015 0.000 0.257 160 L C 1.623 178.388 176.870 -0.173 0.000 1.189 160 L CA -0.526 54.297 54.840 -0.028 0.000 0.813 160 L CB 0.408 42.373 42.059 -0.156 0.000 1.118 160 L HN 0.479 nan 8.230 nan 0.000 0.471 161 G N -0.557 108.054 108.800 -0.316 0.000 2.599 161 G HA2 0.240 4.209 3.960 0.015 0.000 0.264 161 G HA3 0.240 4.209 3.960 0.015 0.000 0.264 161 G C 0.788 175.443 174.900 -0.408 0.000 1.200 161 G CA 0.118 45.037 45.100 -0.300 0.000 0.896 161 G HN 0.751 nan 8.290 nan 0.000 0.536 162 S N -1.290 114.261 115.700 -0.249 0.000 2.501 162 S HA -0.015 4.465 4.470 0.015 0.000 0.220 162 S C 0.832 175.332 174.600 -0.167 0.000 0.997 162 S CA 0.195 58.302 58.200 -0.156 0.000 0.919 162 S CB -0.157 63.017 63.200 -0.044 0.000 0.778 162 S HN 0.636 nan 8.310 nan 0.000 0.523 163 N N 0.237 118.795 118.700 -0.236 0.000 2.457 163 N HA 0.250 5.000 4.740 0.015 0.000 0.250 163 N C -1.675 173.702 175.510 -0.222 0.000 0.982 163 N CA -0.825 52.147 53.050 -0.130 0.000 0.941 163 N CB 0.575 39.003 38.487 -0.098 0.000 1.120 163 N HN 0.289 nan 8.380 nan 0.000 0.505 164 W N 3.678 124.948 121.300 -0.049 0.000 2.345 164 W HA 0.456 5.125 4.660 0.014 0.000 0.308 164 W C 0.583 177.049 176.519 -0.088 0.000 1.273 164 W CA -0.428 56.886 57.345 -0.052 0.000 1.243 164 W CB 0.809 30.245 29.460 -0.039 0.000 1.260 164 W HN 0.456 nan 8.180 nan 0.000 0.509 165 A N 3.866 126.692 122.820 0.010 0.000 2.951 165 A HA 0.627 4.956 4.320 0.015 0.000 0.239 165 A C -0.712 176.795 177.584 -0.129 0.000 1.623 165 A CA -0.521 51.440 52.037 -0.126 0.000 0.868 165 A CB -0.430 18.367 19.000 -0.339 0.000 1.712 165 A HN 0.603 nan 8.150 nan 0.000 0.558 166 Y N -1.314 118.858 120.300 -0.215 0.000 2.385 166 Y HA 0.505 5.067 4.550 0.019 0.000 0.346 166 Y C 0.147 175.965 175.900 -0.137 0.000 1.270 166 Y CA -0.259 57.642 58.100 -0.333 0.000 1.472 166 Y CB 0.350 38.286 38.460 -0.873 0.000 1.354 166 Y HN 0.658 nan 8.280 nan 0.000 0.611 167 Q N 2.403 122.325 119.800 0.203 0.000 2.309 167 Q HA 0.606 4.955 4.340 0.015 0.000 0.254 167 Q C -2.080 174.100 176.000 0.300 0.000 0.938 167 Q CA -0.785 55.124 55.803 0.176 0.000 0.789 167 Q CB 1.843 30.686 28.738 0.175 0.000 1.313 167 Q HN 0.927 nan 8.270 nan 0.000 0.438 168 V N 0.823 120.865 119.914 0.214 0.000 3.130 168 V HA 0.725 4.855 4.120 0.015 0.000 0.310 168 V C -0.965 175.213 176.094 0.139 0.000 1.158 168 V CA -1.209 61.203 62.300 0.186 0.000 1.029 168 V CB 2.085 33.989 31.823 0.135 0.000 1.057 168 V HN 0.872 nan 8.190 nan 0.000 0.436 169 M N 3.466 123.139 119.600 0.123 0.000 2.069 169 M HA 0.823 5.312 4.480 0.015 0.000 0.349 169 M C -0.173 176.198 176.300 0.119 0.000 1.194 169 M CA -0.233 55.116 55.300 0.081 0.000 1.081 169 M CB -0.074 32.565 32.600 0.065 0.000 1.500 169 M HN 1.262 nan 8.290 nan 0.000 0.438 170 A N 3.189 126.057 122.820 0.079 0.000 2.337 170 A HA 0.851 5.180 4.320 0.015 0.000 0.331 170 A C -0.493 177.181 177.584 0.150 0.000 1.137 170 A CA -0.653 51.427 52.037 0.072 0.000 0.807 170 A CB 0.947 19.932 19.000 -0.025 0.000 1.250 170 A HN 0.664 nan 8.150 nan 0.000 0.468 171 T N 1.659 116.345 114.554 0.220 0.000 2.756 171 T HA 0.450 4.809 4.350 0.015 0.000 0.290 171 T C -0.324 174.356 174.700 -0.032 0.000 0.985 171 T CA -0.126 62.120 62.100 0.242 0.000 0.955 171 T CB 0.593 69.731 68.868 0.450 0.000 0.930 171 T HN 0.699 nan 8.240 nan 0.000 0.451 172 E N 2.296 122.407 120.200 -0.148 0.000 2.195 172 E HA 0.694 5.053 4.350 0.015 0.000 0.271 172 E C -0.383 175.699 176.600 -0.864 0.000 0.923 172 E CA -0.826 55.254 56.400 -0.535 0.000 0.790 172 E CB 1.327 30.910 29.700 -0.195 0.000 1.155 172 E HN 0.728 nan 8.360 nan 0.000 0.402 173 G N 1.829 109.685 108.800 -1.574 0.000 2.680 173 G HA2 0.490 4.459 3.960 0.015 0.000 0.290 173 G HA3 0.490 4.459 3.960 0.015 0.000 0.290 173 G C -2.179 172.464 174.900 -0.429 0.000 1.355 173 G CA -0.517 44.017 45.100 -0.943 0.000 0.903 173 G HN 0.416 nan 8.290 nan 0.000 0.474 174 Y N -0.155 120.009 120.300 -0.227 0.000 2.399 174 Y HA 0.380 4.939 4.550 0.014 0.000 0.327 174 Y C 0.298 176.222 175.900 0.039 0.000 1.111 174 Y CA -0.566 57.492 58.100 -0.069 0.000 1.047 174 Y CB 1.659 40.069 38.460 -0.083 0.000 1.259 174 Y HN 0.811 nan 8.280 nan 0.000 0.434 175 Q N 2.622 122.166 119.800 -0.426 0.000 2.463 175 Q HA -0.174 4.175 4.340 0.015 0.000 0.299 175 Q C -0.677 175.301 176.000 -0.038 0.000 1.353 175 Q CA 1.335 56.932 55.803 -0.342 0.000 0.828 175 Q CB -1.391 27.036 28.738 -0.519 0.000 1.157 175 Q HN 0.707 nan 8.270 nan 0.000 0.436 176 S N -2.670 113.118 115.700 0.147 0.000 2.688 176 S HA 0.841 5.321 4.470 0.015 0.000 0.275 176 S C -0.557 174.243 174.600 0.334 0.000 1.175 176 S CA -0.627 57.730 58.200 0.260 0.000 0.818 176 S CB 2.686 66.125 63.200 0.400 0.000 1.157 176 S HN 0.085 nan 8.310 nan 0.000 0.482 177 S N -1.213 114.520 115.700 0.055 0.000 2.667 177 S HA 1.046 5.525 4.470 0.015 0.000 0.292 177 S C 0.027 173.970 174.600 -1.096 0.000 1.126 177 S CA -0.180 57.747 58.200 -0.454 0.000 0.881 177 S CB 1.427 64.457 63.200 -0.282 0.000 1.132 177 S HN 1.748 nan 8.310 nan 0.000 0.492 178 G N 0.617 108.362 108.800 -1.758 0.000 2.327 178 G HA2 0.480 4.449 3.960 0.015 0.000 0.291 178 G HA3 0.480 4.449 3.960 0.015 0.000 0.291 178 G C -1.502 172.487 174.900 -1.519 0.000 1.290 178 G CA -0.067 44.035 45.100 -1.663 0.000 0.857 178 G HN 1.335 nan 8.290 nan 0.000 0.520 179 S N -1.452 113.713 115.700 -0.892 0.000 2.556 179 S HA 0.926 5.405 4.470 0.015 0.000 0.271 179 S C -0.450 174.222 174.600 0.121 0.000 1.135 179 S CA 0.356 58.413 58.200 -0.239 0.000 0.858 179 S CB 1.730 64.846 63.200 -0.140 0.000 1.114 179 S HN 2.382 nan 8.310 nan 0.000 0.468 180 S N 0.975 116.907 115.700 0.386 0.000 2.579 180 S HA 0.751 5.230 4.470 0.015 0.000 0.272 180 S C -1.587 173.162 174.600 0.249 0.000 1.141 180 S CA -0.749 57.709 58.200 0.430 0.000 0.843 180 S CB 1.878 65.511 63.200 0.722 0.000 1.122 180 S HN 0.914 nan 8.310 nan 0.000 0.468 181 N N 0.760 119.559 118.700 0.166 0.000 2.542 181 N HA 0.487 5.236 4.740 0.015 0.000 0.288 181 N C -2.073 173.427 175.510 -0.017 0.000 1.115 181 N CA -0.240 52.824 53.050 0.022 0.000 0.924 181 N CB 2.086 40.610 38.487 0.062 0.000 1.526 181 N HN 0.631 nan 8.380 nan 0.000 0.515 182 V N 1.930 121.692 119.914 -0.252 0.000 2.760 182 V HA 0.544 4.673 4.120 0.015 0.000 0.309 182 V C -0.159 175.906 176.094 -0.049 0.000 1.077 182 V CA -0.578 61.639 62.300 -0.138 0.000 0.910 182 V CB 2.007 33.684 31.823 -0.243 0.000 1.008 182 V HN 0.615 nan 8.190 nan 0.000 0.424 183 T N 3.556 118.236 114.554 0.209 0.000 2.797 183 T HA 0.709 5.068 4.350 0.015 0.000 0.279 183 T C -0.541 174.483 174.700 0.541 0.000 0.991 183 T CA -0.434 61.869 62.100 0.338 0.000 0.979 183 T CB 1.700 70.752 68.868 0.308 0.000 0.943 183 T HN 0.418 nan 8.240 nan 0.000 0.444 184 V N 4.078 124.300 119.914 0.514 0.000 2.604 184 V HA 0.847 4.976 4.120 0.015 0.000 0.305 184 V C -0.819 175.616 176.094 0.567 0.000 1.043 184 V CA -0.915 61.645 62.300 0.433 0.000 0.888 184 V CB 1.412 33.389 31.823 0.257 0.000 0.995 184 V HN 1.067 nan 8.190 nan 0.000 0.429 185 W N 0.000 121.476 121.300 0.293 0.000 2.388 185 W HA 0.000 4.665 4.660 0.008 0.000 0.303 185 W CA 0.000 57.543 57.345 0.330 0.000 1.226 185 W CB 0.000 29.584 29.460 0.206 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535